methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate

C13H9F9O3 — CID 122393653

IUPACmethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate
SMILESCOC(=O)C(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H9F9O3/c1-24-9(23)8(7-5-3-2-4-6-7)25-10(11(14,15)16,12(17,18)19)13(20,21)22/h2-6,8H,1H3
InChIKeyGAFCEOUCQZGPDV-UHFFFAOYSA-N
MW384.19 g/mol
LogP4.34
Rot. Bonds4

About methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate

methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate (PubChem CID 122393653) has the molecular formula C13H9F9O3 and a molecular weight of 384.19 g/mol. Its IUPAC name is methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate
PubChem CID122393653
Molecular FormulaC13H9F9O3
Molecular Weight384.19 g/mol
Exact Mass384.04
IUPAC Namemethyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate
SMILESCOC(=O)C(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H9F9O3/c1-24-9(23)8(7-5-3-2-4-6-7)25-10(11(14,15)16,12(17,18)19)13(20,21)22/h2-6,8H,1H3
InChIKeyGAFCEOUCQZGPDV-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetic acid
CID 102450257
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559
methyl 2-(3-aminopropoxy)-2-phenylacetate
CID 82352677
methyl 2-(3-chlorophenyl)-2-(trifluoromethoxy)acetate
CID 141114689
methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 68725831
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate?
The IUPAC name of methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate (CID 122393653) is methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate.
What is the SMILES notation for methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate?
The canonical SMILES for methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate is COC(=O)C(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate?
The InChIKey is GAFCEOUCQZGPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O3/c1-24-9(23)8(7-5-3-2-4-6-7)25-10(11(14,15)16,12(17,18)19)13(20,21)22/h2-6,8H,1H3.
What are the key properties of methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate?
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate has a molecular weight of 384.19 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate is sourced from PubChem (CID 122393653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).